2-[(4-benzylpiperazin-1-yl)methyl]-N-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1,3-oxazole-4-carboxamide

• ChemBase ID: 591734
• Molecular Formular: C24H32N6O2
• Molecular Mass: 436.54988
• Monoisotopic Mass: 436.25867429
• SMILES: c1(c(n(nc1C)CC)C)CNC(=O)c1nc(oc1)CN1CCN(Cc2ccccc2)CC1
• Canonical SMILES: CCn1nc(c(c1C)CNC(=O)c1coc(n1)CN1CCN(CC1)Cc1ccccc1)C
• InChI: InChI=1S/C24H32N6O2/c1-4-30-19(3)21(18(2)27-30)14-25-24(31)22-17-32-23(26-22)16-29-12-10-28(11-13-29)15-20-8-6-5-7-9-20/h5-9,17H,4,10-16H2,1-3H3,(H,25,31)
• InChIKey: OFMOGASJRFJZGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-benzylpiperazin-1-yl)methyl]-N-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1,3-oxazole-4-carboxamide
• IUPAC Traditional name: 2-[(4-benzylpiperazin-1-yl)methyl]-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-1,3-oxazole-4-carboxamide
• Synonyms: 2-[(4-benzyl-1-piperazinyl)methyl]-N-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1,3-oxazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.132319
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.32486692
• LogD (pH = 7.4): 1.3644631
• Log P: 1.8015324
• Molar Refractivity: 136.9087 cm^3
• Polarizability: 47.481777 Å^3
• Polar Surface Area: 79.43 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 2.71
• LOG S: -3.69
• Polar Surface Area: 79.43 Å^2
• Rotatable Bonds: 7